[Wien] optimizing alpha in the hybrid funcionals(YS-PBE0 and B3LYP)

Mohammed Abujafar mabujafar at yahoo.com
Wed Mar 1 22:16:36 CET 2017


Dear WIEN2k developers and users,
 I am trying to calculate the band gaps with hybrid functionals (B3LYP and YS-PBE0) implemented in WIEN2k.I have read the article of Koller, Blaha and Tran which is published in J. Phys. Condens. Matter in 2013. I am concerning about getting the optimal value of alpha using WIEN2k. It is not obvious how to do that in the userguide. Please,if possible, give me more detail steps for optimizing the value of alpha in the hybrid functional using WIEN2k. Any kind of help will be grateful.
With best regards
M. Abu-Jafar
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